REMARK Name = BDB059577 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.014 0.116 -0.002 0.00 0.00 -0.025 A ATOM 2 C LIG 1 -1.542 1.103 0.893 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -0.266 1.036 1.475 0.00 0.00 +0.061 A ATOM 4 C LIG 1 0.580 -0.031 1.172 0.00 0.00 +0.039 A ATOM 5 C LIG 1 0.146 -1.018 0.297 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -1.123 -0.942 -0.285 0.00 0.00 +0.029 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -3.472 0.208 -0.673 0.00 0.00 +0.082 C ATOM 8 C LIG 1 -4.262 -1.137 -0.856 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -5.548 -0.392 -0.459 0.00 0.00 +0.004 C ATOM 10 C LIG 1 -4.658 0.634 0.266 0.00 0.00 +0.026 C BRANCH 7 12 ATOM 11 N LIG 1 -3.331 1.637 -2.869 0.00 0.00 -0.196 NA ATOM 12 C LIG 1 -3.383 1.005 -1.898 0.00 0.00 +0.074 C ENDBRANCH 7 12 ENDBRANCH 1 7 BRANCH 3 13 ATOM 13 C LIG 1 0.228 2.073 2.413 0.00 0.00 +0.337 C ATOM 14 O LIG 1 1.311 2.072 2.967 0.00 0.00 -0.245 OA BRANCH 13 15 ATOM 15 O LIG 1 -0.664 3.057 2.617 0.00 0.00 -0.477 OA ATOM 16 H LIG 1 -0.206 3.668 3.232 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 3 13 BRANCH 5 17 ATOM 17 N LIG 1 1.025 -2.076 -0.060 0.00 0.00 -0.216 N ATOM 18 H LIG 1 0.663 -3.030 -0.039 0.00 0.00 +0.174 HD BRANCH 17 19 ATOM 19 S LIG 1 2.042 -1.843 -1.391 0.00 0.00 +0.076 S ATOM 20 O LIG 1 2.578 -3.145 -1.725 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 1.352 -1.040 -2.381 0.00 0.00 -0.150 OA BRANCH 19 22 ATOM 22 C LIG 1 3.355 -0.873 -0.723 0.00 0.00 +0.151 A ATOM 23 C LIG 1 3.477 0.488 -1.014 0.00 0.00 +0.143 A ATOM 24 C LIG 1 4.519 1.221 -0.448 0.00 0.00 +0.048 A ATOM 25 C LIG 1 5.444 0.598 0.393 0.00 0.00 +0.019 A ATOM 26 C LIG 1 5.326 -0.764 0.663 0.00 0.00 +0.020 A ATOM 27 BR LIG 1 6.581 -1.608 1.797 0.00 0.00 -0.050 Br ATOM 28 C LIG 1 4.288 -1.508 0.108 0.00 0.00 +0.047 A BRANCH 23 29 ATOM 29 O LIG 1 2.633 1.197 -1.820 0.00 0.00 -0.505 OA ATOM 30 H LIG 1 2.000 0.601 -2.279 0.00 0.00 +0.292 HD ENDBRANCH 23 29 ENDBRANCH 19 22 ENDBRANCH 17 19 ENDBRANCH 5 17 TORSDOF 8